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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Jul-2020	MECP1s_b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-10019.8226680; Eh
	7-Jul-2020	MECP1s_a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-10019.8203369; Eh
	7-Jul-2020	HMECP0at	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-9867.35954946; Eh
	7-Jul-2020	HMECP0bt	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-9867.36559175; Eh
	7-Jul-2020	HMECP0ct	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-9867.35825168; Eh
	7-Jul-2020	HMECP1cs	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-9867.43467390; Eh
	7-Jul-2020	TS1b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-10019.8049672; Eh
	7-Jul-2020	MECP1s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-10019.8806809; Eh
	30-Sep-2021	/Water/TS_water ch3ash2-och3-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2392.20676733; Eh
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-13_16ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-556.97599864; eV

Results 33451-33460 of 104515 (Search time: 3.138 seconds).